[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate

C20H20N2O5S — CID 55561765

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccccc2S(=O)CC)n1
InChIInChI=1S/C20H20N2O5S/c1-3-25-16-11-7-5-9-14(16)19-21-18(27-22-19)13-26-20(23)15-10-6-8-12-17(15)28(24)4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyDBXODCRHTUURMJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.62
Rot. Bonds8

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate (PubChem CID 55561765) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
PubChem CID55561765
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccccc2S(=O)CC)n1
InChIInChI=1S/C20H20N2O5S/c1-3-25-16-11-7-5-9-14(16)19-21-18(27-22-19)13-26-20(23)15-10-6-8-12-17(15)28(24)4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyDBXODCRHTUURMJ-UHFFFAOYSA-N
XLogP3.62
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55444884
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 18134974
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 30136255
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate (CID 55561765) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate is CCOc1ccccc1-c1noc(COC(=O)c2ccccc2S(=O)CC)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The InChIKey is DBXODCRHTUURMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-25-16-11-7-5-9-14(16)19-21-18(27-22-19)13-26-20(23)15-10-6-8-12-17(15)28(24)4-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate has a molecular weight of 400.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55561765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).